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pyproject.toml
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pyproject.toml
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[build-system]
requires = ['setuptools>=61', 'wheel']
build-backend = 'setuptools.build_meta'
[project]
name = 'deepqmc'
version = '1.2.0'
description = 'Deep-learning quantum Monte Carlo for electrons in real space'
authors = [
{name = "Jan Hermann"},
]
maintainers = [
]
readme = 'README.md'
license = {text = 'MIT'}
classifiers = [
'Development Status :: 4 - Beta',
'Environment :: Console',
'Environment :: GPU :: NVIDIA CUDA',
'Intended Audience :: Science/Research',
'Operating System :: MacOS :: MacOS X',
'Operating System :: POSIX :: Linux',
'Topic :: Scientific/Engineering :: Artificial Intelligence',
'Topic :: Scientific/Engineering :: Chemistry',
'Topic :: Scientific/Engineering :: Physics',
'Programming Language :: Python :: 3.10',
'Programming Language :: Python :: 3.11',
'Programming Language :: Python :: 3.12',
]
requires-python = ">=3.9"
dependencies = [
'dm-haiku>0.0.9',
'h5py',
'hydra-core',
'jax',
'jaxlib',
'jax-dataclasses',
'kfac-jax',
'scipy',
'optax',
'pyscf',
'tensorboardX',
'pyyaml',
'tqdm',
'uncertainties',
'chex<1.0.0'
]
[project.optional-dependencies]
dev = [
'pytest',
'pytest-regressions',
'black',
'codespell',
'flake8',
'flake8-bugbear',
'flake8-comprehensions',
'flake8-quotes',
'isort',
'mypy',
'pep8-naming',
'pre-commit',
'pydocstyle',
'pyright',
]
doc = [
'sphinx',
'Jinja2',
'sphinxcontrib-katex',
'toml',
'docutils',
'pydata-sphinx-theme',
]
[project.urls]
repository = 'https://github.com/deepqmc/deepqmc'
documentation = 'https://deepqmc.github.io'
[project.scripts]
deepqmc = 'deepqmc.app:cli'
[tool.setuptools.packages.find]
where = ["src"]
[tool.setuptools.package-data]
"*" = ["*.yaml"]
[tool.black]
target-version = ['py310']
skip-string-normalization = true
preview = true
[tool.pyright]
exclude = ['tests']
reportMissingImports = false